Omphacite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R061129 Clark J R, Papike J J American Mineralogist 53 (1968) 840-868 Crystal-chemical characterization of omphacites CELL PARAMETERS: 9.5810 8.7690 5.2510 90.000 106.840 90.000 SPACE GROUP: P2 ATOM X Y Z OCCUPANCY ISO(B) Si 0.28900 0.09720 0.97740 1.000 0.170 Si 0.28810 0.91350 0.48200 1.000 0.170 Si 0.21370 0.58800 0.01960 1.000 0.170 Si 0.21030 0.40270 0.52320 1.000 0.170 Mg 0.00000 0.91220 0.00000 0.810 0.200 Fe 0.00000 0.91220 0.00000 0.190 0.200 Al 0.00000 0.10020 0.50000 0.950 0.300 Fe 0.00000 0.10020 0.50000 0.050 0.300 Al 0.50000 0.40450 0.00000 0.820 0.300 Fe 0.50000 0.40450 0.00000 0.180 0.300 Mg 0.50000 0.59570 0.50000 0.800 0.200 Fe 0.50000 0.59570 0.50000 0.200 0.200 Na 0.00000 0.30360 0.00000 0.640 0.800 Ca 0.00000 0.30360 0.00000 0.360 0.800 Na 0.00000 0.70170 0.50000 0.360 0.700 Ca 0.00000 0.70170 0.50000 0.640 0.700 Na 0.50000 0.80090 0.00000 0.030 0.800 Ca 0.50000 0.80090 0.00000 0.970 0.800 Na 0.50000 0.19960 0.50000 0.640 0.800 Ca 0.50000 0.19960 0.50000 0.360 0.800 O 0.11200 0.08800 0.86400 1.000 0.400 O 0.11000 0.92200 0.40500 1.000 0.400 O 0.38600 0.56700 0.10300 1.000 0.400 O 0.38500 0.41100 0.62000 1.000 0.400 O 0.36400 0.26300 0.06600 1.000 0.400 O 0.34700 0.74700 0.55100 1.000 0.400 O 0.13300 0.74900 0.93900 1.000 0.400 O 0.13500 0.24400 0.44600 1.000 0.400 O 0.36000 0.02200 0.75700 1.000 0.400 O 0.35000 0.99400 0.25200 1.000 0.400 O 0.15400 0.51500 0.25500 1.000 0.400 O 0.14700 0.48900 0.75000 1.000 0.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 12.46617236 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.97 2.87 6.3377 1 1 0 17.49 1.35 5.0695 -1 0 1 20.23 1.86 4.3889 -1 1 1 20.25 9.27 4.3845 0 2 0 26.99 7.00 3.3039 0 2 1 28.16 16.38 3.1688 2 2 0 30.18 100.00 2.9613 -2 2 1 30.98 34.89 2.8864 3 1 0 31.23 27.15 2.8641 -3 1 1 35.41 1.75 2.5348 -2 0 2 35.45 23.77 2.5322 -1 3 1 35.73 41.40 2.5129 0 0 2 36.42 39.61 2.4669 2 2 1 40.05 13.23 2.2511 3 1 1 41.21 12.96 2.1905 1 1 2 41.42 8.01 2.1802 0 2 2 42.81 6.91 2.1126 3 3 0 42.99 17.13 2.1038 -3 3 1 43.55 8.47 2.0780 -4 2 1 45.12 17.12 2.0094 0 4 1 45.16 10.23 2.0078 -4 0 2 45.94 5.59 1.9756 2 0 2 46.50 4.90 1.9531 -1 3 2 47.24 2.41 1.9242 -2 4 1 48.79 1.07 1.8665 -5 1 1 49.96 1.25 1.8255 -4 2 2 50.08 1.87 1.8216 3 3 1 50.68 1.77 1.8012 2 2 2 50.86 5.33 1.7952 5 1 0 51.05 2.55 1.7890 1 3 2 53.17 11.33 1.7226 1 5 0 53.67 1.29 1.7076 -5 1 2 54.59 1.47 1.6812 3 1 2 55.37 5.65 1.6593 -3 1 3 55.44 1.06 1.6574 -1 5 1 55.64 5.13 1.6520 0 4 2 56.79 15.91 1.6212 -2 2 3 57.65 16.23 1.5991 -5 3 1 58.23 6.62 1.5844 4 4 0 59.50 1.10 1.5535 5 3 0 60.58 3.42 1.5284 6 0 0 60.90 5.52 1.5212 3 5 0 61.17 5.26 1.5151 -6 0 2 61.84 2.35 1.5003 -6 2 1 62.09 13.29 1.4948 -1 3 3 62.22 6.45 1.4920 4 0 2 63.38 1.16 1.4676 2 4 2 63.67 4.91 1.4615 0 6 0 65.14 1.68 1.4320 -6 2 2 66.16 2.26 1.4125 4 2 2 66.64 1.18 1.4034 0 6 1 67.18 11.27 1.3934 -3 5 2 67.31 17.29 1.3911 5 3 1 67.59 2.85 1.3861 1 5 2 68.38 5.43 1.3719 2 2 3 68.76 1.98 1.3652 -2 4 3 71.77 7.80 1.3153 -7 1 2 72.05 3.92 1.3107 -5 3 3 72.99 3.81 1.2963 6 2 1 73.03 1.50 1.2956 7 1 0 73.52 5.17 1.2882 -3 1 4 73.90 1.57 1.2824 -1 1 4 74.93 1.45 1.2674 -4 0 4 75.02 2.75 1.2661 -2 6 2 75.21 7.39 1.2634 0 6 2 75.70 3.97 1.2565 0 0 4 76.95 1.34 1.2391 -7 3 1 77.37 1.32 1.2335 4 4 2 77.97 7.65 1.2254 3 5 2 78.68 1.68 1.2161 -1 7 1 80.42 2.36 1.1941 1 7 1 83.91 1.07 1.1531 -8 2 1 84.44 3.86 1.1472 -6 0 4 84.53 1.45 1.1463 8 0 0 89.48 1.34 1.0953 2 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.